PubChemLite - Epz004777 (C28H41N7O4)

Structural Information

Molecular Formula

SMILES

CC(C)N(CCCNC(=O)NC1=CC=C(C=C1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC4=C(N=CN=C43)N)O)O

InChI

InChI=1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21-,22-,23-,26-/m1/s1

InChIKey

WXRGFPHDRFQODR-ICLZECGLSA-N

Compound name

1-[3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	540.32928	232.0
[M+Na]+	562.31122	233.6
[M-H]-	538.31472	238.9
[M+NH4]+	557.35582	234.6
[M+K]+	578.28516	231.7
[M+H-H2O]+	522.31926	222.4
[M+HCOO]-	584.32020	246.2
[M+CH3COO]-	598.33585	260.0
[M+Na-2H]-	560.29667	229.1
[M]+	539.32145	234.0
[M]-	539.32255	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.32928

232.0

[M+Na]+

562.31122

233.6

[M-H]-

538.31472

238.9

[M+NH4]+

557.35582

234.6

[M+K]+

578.28516

231.7

[M+H-H2O]+

522.31926

222.4

[M+HCOO]-

584.32020

246.2

[M+CH3COO]-

598.33585

260.0

[M+Na-2H]-

560.29667

229.1

[M]+

539.32145

234.0

[M]-

539.32255

234.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Epz004777

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe